RefMet Compound Details

MW structure	81117 (View MW Metabolite Database details)
RefMet name	Gln-Asp-Arg
Systematic name	L-Glutaminyl-L-aspartyl-L-arginine
SMILES	C(C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)N)CNC(=N)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	417.197198 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H27N7O7	View other entries in RefMet with this formula
InChI	InChI=1S/C15H27N7O7/c16-7(3-4-10(17)23)12(26)22-9(6-11(24)25)13(27)21-8(14(28)29)2-1-5-20-15(18)19/h7-9H,1-6,16H2,(H2,17,23)(H,21, 27)(H,22,26)(H,24,25)(H,28,29)(H4,18,19,20)/t7-,8-,9-/m0/s1
InChIKey	BTSPOOHJBYJRKO-CIUDSAMLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Tripeptides
Pubchem CID	145454999
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)